4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H29N7O4 — CID 10205267

IUPAC4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCN4CCOCC4)c(C)c23)c1
InChIInChI=1S/C23H29N7O4/c1-15-4-5-17(22(31)28-33-3)12-19(15)27-21-20-16(2)18(13-30(20)26-14-25-21)23(32)24-6-7-29-8-10-34-11-9-29/h4-5,12-14H,6-11H2,1-3H3,(H,24,32)(H,28,31)(H,25,26,27)
InChIKeyDFLFAOPHPHTPNK-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.44
Rot. Bonds8

About 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10205267) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10205267
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCN4CCOCC4)c(C)c23)c1
InChIInChI=1S/C23H29N7O4/c1-15-4-5-17(22(31)28-33-3)12-19(15)27-21-20-16(2)18(13-30(20)26-14-25-21)23(32)24-6-7-29-8-10-34-11-9-29/h4-5,12-14H,6-11H2,1-3H3,(H,24,32)(H,28,31)(H,25,26,27)
InChIKeyDFLFAOPHPHTPNK-UHFFFAOYSA-N
XLogP1.44
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10205267) is 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCN4CCOCC4)c(C)c23)c1.
What is the InChIKey of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is DFLFAOPHPHTPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-15-4-5-17(22(31)28-33-3)12-19(15)27-21-20-16(2)18(13-30(20)26-14-25-21)23(32)24-6-7-29-8-10-34-11-9-29/h4-5,12-14H,6-11H2,1-3H3,(H,24,32)(H,28,31)(H,25,26,27).
What are the key properties of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10205267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).